Module Details |
The information contained in this module specification was correct at the time of publication but may be subject to change, either during the session because of unforeseen circumstances, or following review of the module at the end of the session. Queries about the module should be directed to the member of staff with responsibility for the module. |
Title | Modelling of Functional Materials and Interfaces | ||
Code | CHEM454 | ||
Coordinator |
Prof MO Persson Chemistry Mats.Persson@liverpool.ac.uk |
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Year | CATS Level | Semester | CATS Value |
Session 2014-15 | M Level | Second Semester | 7.5 |
Pre-requisites before taking this module (or general academic requirements): |
Completion of year 3 of an MChem Chemistry Programme or another such approved programm |
Aims |
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To provide students with an introduction to modern computational chemistry methods and concepts for functional materials and interfaces. These methods will include primarily density functional theory methods for electronic structure but also an orientation towards wave function methods and classical molecular dynamics methods combined with force fields. |
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To understand how computational modelling can be used in research and development of functional materials and interfaces |
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To be able to assess results from such computational modelling |
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To prepare students to carry out competitive postgraduate research in Computational and Theoretical Chemistry, Materlals Chemistry, and Functional Interfaces |
Learning Outcomes |
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To describe the role and merits of wave function versus density methods
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To describe some basic concepts of density functional theory such as: exchange-correlation functionals including some of their shortcomings and Kohn-Sham states |
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To gain a basic understanding of the behaviour of electrons in periodic structures: solids and interfaces |
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To be able to apply tight binding/Huckel to some simple situations |
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To describe what can be learnt from computation of total energies and forces |
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To describe origin of interatomic and molecular forces and relate them to electronic structure |
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To gain an understanding of force fields and their applicability |
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To describe the basics of classical molecular dynamics and thermostats |
Teaching and Learning Strategies |
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Lectures and selfstudy |
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Solving and discussing home exercises |
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This module consists of 14 x 50-minute lectures to be given in the second semester. These lectures will be used to provide the background material necessary to succeed in this module. The lectures will be supported by four tutorials (MP two and TB ). In the tutorials students will present and discuss the solutions of the home exercises that should be handed in beforehand and will be marked. In these excercises the students will have the opportunity to apply the knowledge they have gained from the lectures to problems of varying difficulty and they will cover the material taught by the staff involved. Successful completion of these problem sets will require the application of both knowledge gained from lectures and from reading around the subject. Students will be expected to spend about 20 h ours on the home excercises and in additional about three hours per week in private study related to this module. |
Syllabus |
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1 |
- Some illustrative examples of the applications of density functional theory and classical molecular dynamics methods in modelling of functional materials and interfaces. - From wave function methods such as Hartree-Fock, MP2 to density functional theory methods as illustrated specifically for the hydrogen molecule. - Key ingredients of DFT such as kinetic, electrostatic and exchange-correlation energies and Kohn-Sham one-electron states. - Approximations for exchange-correlation functionals: LDA, GGA, hybrid functionals etc, and the self-interaction error. - Electrons in periodic structures: Bloch states, reciprocal space and bands. - Localized and plane wave basis sets. Construction and diagonalisation of the corresponding Hamiltonian matrices. Tight binding/Huckel. - Some examples of electrons in periodic structures: solids and interfaces. Peirls distortion. - Total energy, forces and geometry optimisation. - Origin of interatomic and molecular forces: electrostatic, covalent, hydrogen bonding, van der Waals. Force-fields: some examples. - Classical molecular dynamics. Numerically solving Newton equation of motion. Thermostats.
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Recommended Texts |
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PW Atkins and RS Friedmann, "Molecular Quantum Mechanics", 4th Edition, OUP F Jensen, "Introduction to Computational Chemistry", 2nd Edition, Wiley, 2006 |
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D. S. Sholl and J. A. Stekel, "Density Functional Theory: A Practical Introduction", Wiley, 2009 |
Teaching Schedule |
Lectures | Seminars | Tutorials | Lab Practicals | Fieldwork Placement | Other | TOTAL | |
Study Hours |
14 |
4 Presentation and discussion of solutions of home exercises |
18 | ||||
Timetable (if known) |
Presentation and discussion of solutions of home exercises
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Private Study | 57 | ||||||
TOTAL HOURS | 75 |
Assessment |
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EXAM | Duration | Timing (Semester) |
% of final mark |
Resit/resubmission opportunity |
Penalty for late submission |
Notes |
TBC | 2 hours | Semester 2 | 50 | Yes | Standard UoL penalty applies | The written exam consists of essay questions on concepts and is assessed anonymously. The course work consists of home problems which will be marked and presented at tutorials |
CONTINUOUS | Duration | Timing (Semester) |
% of final mark |
Resit/resubmission opportunity |
Penalty for late submission |
Notes |
TBC | four problem sets | Semester 2 | 50 | Yes | Standard UoL penalty applies |